def test_dihedral_scanner_methods():
"""
Testing methods of DihedralScanner
"""
# setup a scanner
m = Molecule()
m.elem = ['H'] * 5
m.xyzs = [
np.array([[0, 0, 0], [0, 1, 0], [0, 0, 1], [1, 1, 1], [1, 0, 0]],
dtype=float) * 0.5
]
m.build_topology()
engine = EngineBlank()
dihedrals = [[0, 1, 2, 3], [1, 2, 3, 4]]
scanner = DihedralScanner(engine,
dihedrals=dihedrals,
grid_spacing=[30, 30],
init_coords_M=m)
# test methods
gid = (120, -60)
assert scanner.get_dihedral_id(m) == gid
assert scanner.get_dihedral_id(m, check_grid_id=(120, -90)) == None
assert set(scanner.grid_neighbors(gid)) == {(90, -60), (150, -60),
(120, -90), (120, -30)}
assert set(scanner.grid_full_neighbors(gid)) == {(90, -90), (90, -30),
(150, -90), (150, -30)}
scanner.push_initial_opt_tasks()
assert len(scanner.opt_queue) == 1
geo, start_gid, end_gid = scanner.opt_queue.pop()
assert start_gid == end_gid
def test_dihedral_scanner_setup():
"""
Testing DihedralScanner Setup for 1-D to 4-D Scans
"""
engine = EngineBlank()
for dim in range(1, 5):
print("Testing %d-D scan setup" % dim)
dihedrals = [list(range(d, d+4)) for d in range(dim)]
scanner = DihedralScanner(engine, dihedrals=dihedrals, grid_spacing=[90]*dim)
gid = scanner.grid_ids[0]
assert len(scanner.grid_ids) == 4**dim and len(gid) == dim, "Wrong dimension of grid_ids"
assert len(scanner.grid_neighbors(gid)) == 2*dim, "Wrong dimension of grid_neighbors"
assert isinstance(scanner.opt_queue, PriorityQueue), "DihedralScanner.opt_queue should be an instance of PriorityQueue"
assert len(scanner.opt_queue) == 0, "DihedralScanner.opt_queue should be empty after setup"